2-[(4R)-5-(difluoromethoxy)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-[5-(difluoromethyl)pyrimidin-2-yl]-7-fluoroisoquinolin-1-one

C25H20F8N6O3 — CID 170052663

IUPAC2-[(4R)-5-(difluoromethoxy)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-[5-(difluoromethyl)pyrimidin-2-yl]-7-fluoroisoquinolin-1-one
SMILESO=c1[nH]ncc(N[C@H](CCCn2ccc3cc(-c4ncc(C(F)F)cn4)c(F)cc3c2=O)COC(F)F)c1C(F)(F)F
InChIInChI=1S/C25H20F8N6O3/c26-17-7-15-12(6-16(17)21-34-8-13(9-35-21)20(27)28)3-5-39(23(15)41)4-1-2-14(11-42-24(29)30)37-18-10-36-38-22(40)19(18)25(31,32)33/h3,5-10,14,20,24H,1-2,4,11H2,(H2,37,38,40)/t14-/m1/s1
InChIKeyQZOVOHQJMZULPA-CQSZACIVSA-N
MW604.46 g/mol
LogP5.14
Rot. Bonds11

About 2-[(4R)-5-(difluoromethoxy)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-[5-(difluoromethyl)pyrimidin-2-yl]-7-fluoroisoquinolin-1-one

2-[(4R)-5-(difluoromethoxy)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-[5-(difluoromethyl)pyrimidin-2-yl]-7-fluoroisoquinolin-1-one (PubChem CID 170052663) has the molecular formula C25H20F8N6O3 and a molecular weight of 604.46 g/mol. Its IUPAC name is 2-[(4R)-5-(difluoromethoxy)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-[5-(difluoromethyl)pyrimidin-2-yl]-7-fluoroisoquinolin-1-one.

Molecular Properties

Compound Name2-[(4R)-5-(difluoromethoxy)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-[5-(difluoromethyl)pyrimidin-2-yl]-7-fluoroisoquinolin-1-one
PubChem CID170052663
Molecular FormulaC25H20F8N6O3
Molecular Weight604.46 g/mol
Exact Mass604.15
IUPAC Name2-[(4R)-5-(difluoromethoxy)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-[5-(difluoromethyl)pyrimidin-2-yl]-7-fluoroisoquinolin-1-one
SMILESO=c1[nH]ncc(N[C@H](CCCn2ccc3cc(-c4ncc(C(F)F)cn4)c(F)cc3c2=O)COC(F)F)c1C(F)(F)F
InChIInChI=1S/C25H20F8N6O3/c26-17-7-15-12(6-16(17)21-34-8-13(9-35-21)20(27)28)3-5-39(23(15)41)4-1-2-14(11-42-24(29)30)37-18-10-36-38-22(40)19(18)25(31,32)33/h3,5-10,14,20,24H,1-2,4,11H2,(H2,37,38,40)/t14-/m1/s1
InChIKeyQZOVOHQJMZULPA-CQSZACIVSA-N
XLogP5.14
TPSA114.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.46
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[(4R)-5-(difluoromethoxy)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-[5-(difluoromethyl)pyrimidin-2-yl]-7-fluoroisoquinolin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-5-(difluoromethoxy)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-[5-(difluoromethyl)pyrimidin-2-yl]-7-fluoroisoquinolin-1-one?
The IUPAC name of 2-[(4R)-5-(difluoromethoxy)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-[5-(difluoromethyl)pyrimidin-2-yl]-7-fluoroisoquinolin-1-one (CID 170052663) is 2-[(4R)-5-(difluoromethoxy)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-[5-(difluoromethyl)pyrimidin-2-yl]-7-fluoroisoquinolin-1-one.
What is the SMILES notation for 2-[(4R)-5-(difluoromethoxy)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-[5-(difluoromethyl)pyrimidin-2-yl]-7-fluoroisoquinolin-1-one?
The canonical SMILES for 2-[(4R)-5-(difluoromethoxy)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-[5-(difluoromethyl)pyrimidin-2-yl]-7-fluoroisoquinolin-1-one is O=c1[nH]ncc(N[C@H](CCCn2ccc3cc(-c4ncc(C(F)F)cn4)c(F)cc3c2=O)COC(F)F)c1C(F)(F)F.
What is the InChIKey of 2-[(4R)-5-(difluoromethoxy)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-[5-(difluoromethyl)pyrimidin-2-yl]-7-fluoroisoquinolin-1-one?
The InChIKey is QZOVOHQJMZULPA-CQSZACIVSA-N. The full InChI is InChI=1S/C25H20F8N6O3/c26-17-7-15-12(6-16(17)21-34-8-13(9-35-21)20(27)28)3-5-39(23(15)41)4-1-2-14(11-42-24(29)30)37-18-10-36-38-22(40)19(18)25(31,32)33/h3,5-10,14,20,24H,1-2,4,11H2,(H2,37,38,40)/t14-/m1/s1.
What are the key properties of 2-[(4R)-5-(difluoromethoxy)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-[5-(difluoromethyl)pyrimidin-2-yl]-7-fluoroisoquinolin-1-one?
2-[(4R)-5-(difluoromethoxy)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-[5-(difluoromethyl)pyrimidin-2-yl]-7-fluoroisoquinolin-1-one has a molecular weight of 604.46 g/mol, XLogP of 5.14, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R)-5-(difluoromethoxy)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-[5-(difluoromethyl)pyrimidin-2-yl]-7-fluoroisoquinolin-1-one is sourced from PubChem (CID 170052663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).